MMsINC Database Search


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MMsINC code: MMs02812398

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

[nH]1c2c(cc1C(C)(C)C)cccc2

InChI:

InChI=1/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4082 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -2.59348	SlogP: 3.4654	Reactive groups: 0

Topological Properties
Globularity: 0.0956542	Sterimol/B1: 2.37522	Sterimol/B2: 3.25169	Sterimol/B3: 4.66219
Sterimol/B4: 4.87401	Sterimol/L: 11.5733

Surface and Volume Properties
Accessible surface: 391.59	Positive charged surface: 240.542	Negative charged surface: 145.486	Volume: 193
Hydrophobic surface: 325.405	Hydrophilic surface: 66.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.